44 citations · 73 across the 3 of their papers we have counts for
4 papers
Quasi-chemical theory with a soft cutoff
Shaji Chempath, Lawrence R. Pratt, M. E. Paulaitis
In view of the wide success of molecular quasi-chemical theory of liquids, this paper develops the soft-cutoff version of that theory. This development has important practical cons…
Balancing Local Order and Long-Ranged Interactions in the Molecular Theory of Liquid Water
J. K. Shah, D. Asthagiri, L. R. Pratt +1
A molecular theory of liquid water is identified and studied on the basis of computer simulation of the TIP3P model of liquid water. This theory would be exact for models of liquid…
Gaussian Models for the Statistical Thermodynamics of Liquid Water
J. K. Shah, D. Asthagiri, L. R. Pratt +1
A gaussian distribution of binding energies, but conditioned to exploit generally available information on packing in liquids, provides a statistical-thermodynamic theory of liquid…
Role of fluctuations in a snug-fit mechanism of KcsA channel selectivity
D. Asthagiri, Lawrence R. Pratt, Michael E. Paulaitis
The KcsA potassium channel belongs to a class of K+ channels that is selective for K+ over Na+ at rates of K+ transport approaching the diffusion limit. This selectivity is explain…